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Computationally docked structures of congeneric ligands similar to BDBM50329034. This Compound is an exact match to PDB HET ID S52 in crystal structure 3OQK, and this crystal structure was used to guide the docking calculations.
Protein 3OQK
Reference S52, BDBM50329034
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329019 3OQK-results_50329019.mol2 13.8137 3410
BDBM50329021 3OQK-results_50329021.mol2 13.7823 707
BDBM50329034 3OQK-results_50329034.mol2 14.1041 420
BDBM50329036 3OQK-results_50329036.mol2 12.0695 9000
BDBM50329037 3OQK-results_50329037.mol2 15.2262 680
BDBM50329038 3OQK-results_50329038.mol2 13.5303 21
BDBM50329040 3OQK-results_50329040.mol2 13.3473 773
BDBM50329041 3OQK-results_50329041.mol2 13.2854 63
BDBM50329042 3OQK-results_50329042.mol2 13.2447 64
BDBM50329043 3OQK-results_50329043.mol2 12.1525 5
BDBM50329044 3OQK-results_50329044.mol2 13.5491 16
BDBM50329049 3OQK-results_50329049.mol2 12.9094 6460
BDBM50329050 3OQK-results_50329050.mol2 11.4491 7300
BDBM50329052 3OQK-results_50329052.mol2 12.7407 1600
BDBM50419723 3OQK-results_50419723.mol2 13.1068 537
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S52 from the 3OQK is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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